| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 180 | 2020 |
| GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research S LeGrand, A Scheinberg, AF Tillack, M Thavappiragasam, JV Vermaas, ... Proceedings of the 11th ACM International Conference on Bioinformatics …, 2020 | 75 | 2020 |
| Speed vs accuracy: Effect on ligand pose accuracy of varying box size and exhaustiveness in AutoDock Vina R Agarwal, JC Smith Molecular Informatics 42 (2), 2200188, 2023 | 33 | 2023 |
| Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ... ACS Pharmacology & Translational Science 5 (4), 255-265, 2022 | 25 | 2022 |
| Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides MP Aranha, TA Penfound, JA Spencer, R Agarwal, J Baudry, JB Dale, ... Journal of Biological Chemistry 295 (12), 3826-3836, 2020 | 16 | 2020 |
| SARS-CoV2 billion-compound docking DM Rogers, R Agarwal, JV Vermaas, MD Smith, RT Rajeshwar, C Cooper, ... Scientific Data 10 (1), 173, 2023 | 14 | 2023 |
| A model for the signal initiation complex between Arrestin-3 and the Src family kinase Fgr I Perez, S Berndt, R Agarwal, MA Castro, SA Vishnivetskiy, JC Smith, ... Journal of molecular biology 434 (2), 167400, 2022 | 12 | 2022 |
| Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation BA Bensing, HE Stubbs, R Agarwal, I Yamakawa, K Luong, ... Nature Communications 13 (1), 2753, 2022 | 9 | 2022 |
| Selectivity and engineering of the sialoglycan-binding spectrum in Siglec-like adhesins BA Bensing, LV Loukachevitch, R Agarwal, I Yamakawa, K Luong, ... bioRxiv, 796912, 2019 | 9 | 2019 |
| Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes JA Spencer, T Penfound, S Salehi, MP Aranha, LE Wade, R Agarwal, ... Vaccine 39 (12), 1773-1779, 2021 | 8 | 2021 |
| Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa R Agarwal, BA Bensing, D Mi, PN Vinson, J Baudry, TM Iverson, JC Smith Biochemical Journal 477 (19), 3695-3707, 2020 | 8 | 2020 |
| Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap R Agarwal, MD Smith, JC Smith Journal of Chemical Theory and Computation 16 (4), 2529-2540, 2020 | 8 | 2020 |
| Deletion of GOLGA2P3Y but not GOLGA2P2Y is a risk factor for oligozoospermia S Sen, R Agarwal, P Ambulkar, I Hinduja, K Zaveri, J Gokral, A Pal, ... Reproductive biomedicine online 32 (2), 218-224, 2016 | 8 | 2016 |
| Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking R Agarwal, JC Smith Journal of Chemical Information and Modeling 63 (23), 7444-7452, 2023 | 7 | 2023 |
| Molecular Dynamics Analysis of The Binding of Human Interleukin‐6 with Interleukin‐6 α‐Receptor M Gupta, K Ha, R Agarwal, LD Quarles, JC Smith Proteins: Structure, Function, and Bioinformatics, 2020 | 6 | 2020 |
| Mesophilic pyrophosphatase function at high temperature: a molecular dynamics simulation study R Agarwal, UR Shrestha, XQ Chu, L Petridis, JC Smith Biophysical Journal 119 (1), 142-150, 2020 | 5 | 2020 |
| Characterization and molecular simulation of lignin in Cyrene pretreatment of switchgrass YY Wang, Y Wang, L Liang, MD Smith, X Meng, Y Pu, M Mazarei, ... Green Chemistry 26 (6), 3170-3182, 2024 | 3 | 2024 |
| SARS-CoV2 Docking Dataset DM Rogers, J Glaser, R Agarwal, J Vermaas, M Smith, J Parks, C Cooper, ... Oak Ridge National Lab.(ORNL), Oak Ridge, TN (United States). Oak Ridge …, 2021 | 3 | 2021 |
| Structure-based identification of novel histone deacetylase 4 (HDAC4) inhibitors R Agarwal, P Pattarawat, MR Duff, HCR Wang, J Baudry, J Smith bioRxiv, 2022 | 2* | 2022 |
| Osteocalcin binds to a GPRC6A Venus fly trap allosteric site to positively modulate GPRC6A signaling R Agarwal, R Ye, MD Smith, JC Smith, LD Quarles, M Pi FASEB BioAdvances 6 (9), 365-376, 2024 | 1 | 2024 |
Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov